Method for predicting absorbance change by intermolecular interaction

Abstract

The present disclosure relates to a method for predicting an absorbance change by intermolecular interaction, and more particularly, to a method for predicting an absorbance change by the intermolecular interaction, in which absorbance is calculated according to the type of interaction force and bond between an amino acid and a target material using first-principles calculation based on density functional theory (DFT), thereby predicting a change in optical properties when the target material is adsorbed onto 20 amino acids or a peptide composed of two or more amino acids, and screening.

1 . A method for predicting an absorbance change by intermolecular interaction, comprising:
 (S 1 ) predicting a structure having lowest energy of an amino acid and a target material;   (S 2 ) analyzing an interaction force between the amino acid and the target material;   (S 3 ) calculating S 1  state of each of the amino acid and the target material and S 1  state of a complex compound of the amino acid and the target material; and   (S 4 ) predicting an absorbance change using the S 1  states calculated in the step S 3 ,   wherein the amino acid is at least one selected from the group consisting of arginine (R), histidine (H), lysine (K), aspartic acid (D), glutamic acid (E), serine (S), threonine (T), asparagine (N), glutamine (Q), cysteine (C), selenocysteine (U), glycine (G), proline (P), alanine (A), valine (V), isoleucine (I), leucine (L), methionine (M), phenylalanine (F), tyrosine (Y) or tryptophan (W).   
     
     
         2 . The method for predicting an absorbance change by intermolecular interaction according to  claim 1 , wherein the step S 1  comprises:
 (S 1   a ) calculating lowest energy and frequency of the amino acid and the target material using first-principles based on density functional theory (DFT); and 
 (S 1   b ) identifying if the amino acid and the target material are in lowest energy and positive frequency, 
 wherein the step S 1   a  is performed again when the amino acid and the target material are not in lowest energy or positive frequency in the step S 1   b.    
 
     
     
         3 . The method for predicting an absorbance change by intermolecular interaction according to  claim 1 , wherein the step S 2  comprises:
 (S 2   a ) forming the complex compound by analysis of the interaction force between the amino acid and the target material; 
 (S 2   b ) calculating lowest energy and frequency of the complex compound of the amino acid and the target material using first-principles based on density functional theory (DFT); and 
 (S 2   c ) identifying if the amino acid and the target material are in lowest energy and positive frequency, 
 wherein the step S 2   a  is performed again when the amino acid and the target material are not in lowest energy or positive frequency in the step S 2   c.    
 
     
     
         4 . The method for predicting an absorbance change by intermolecular interaction according to  claim 1 , wherein the step S 3  comprises:
 (S 3   a ) calculating the S 1  state of each of the amino acid and the target material and the S 1  state of the complex compound of the amino acid and the target material using first-principles based on density functional theory; 
 (S 3   b ) analyzing molecular orbital (MO) for the S 1  state of each of the amino acid and the target material and the S 1  state of the complex compound; and 
 (S 3   c ) identifying if the S 1  state of each of the amino acid and the target material and the S 1  state of the complex compound is a valence excitation, 
 wherein when it is not the valence excitation in the step S 3   c , it is a charge transfer excitation, and when it is the valence excitation in the step S 3   c , the valence excitation is the valence excitation in the target material or the valence excitation in the amino acid. 
 
     
     
         5 . The method for predicting an absorbance change by intermolecular interaction according to  claim 1 , wherein the step S 4  includes calculating a change in the S 1  state of the target material by the interaction force between the amino acid and the target material, or a change in the S 1  state of the amino acid by the interaction force between the amino acid molecule and the target material molecule.